First-principle theoretical study on the electronic properties of SiO 2 models with hydrogenated impurities and charges

Abstract

We adopt first-principle approach to calculate potential energy surfaces for α-quartz and -cristobalite silicon dioxide (SiO 2) with hydrogenated impurities in the neutral, positive, and negative charged states. It is expected that H atoms in SiO 2 have an important role to generate leakage current paths. In this paper, we calculate stable and unstable positions of a migrating H atom and discuss electrons or holes trapping mechanism. These results clarify that the dynamics of the H atom in the neutral, negative, and positive charged states should be different from one another, and therefore, the mechanism of the dielectric break down of SiO 2 also depends on the charged environment. Based on the regional density functional theory, we have calculated the effective charge tensor density of the migrating H atom in the neutral state.